4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 504065
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C18H20N6O3/c1-12-19-18-20-13(9-16(25)24(18)21-12)10-22-7-8-23(17(26)11-22)14-5-3-4-6-15(14)27-2/h3-6,9,25H,7-8,10-11H2,1-2H3
• InChIKey: NCNFAXLKNHURAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5987043
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1627914
• LogD (pH = 7.4): 0.96888286
• Log P: 1.1740574
• Molar Refractivity: 109.456 cm^3
• Polarizability: 37.25005 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.58
• LOG S: -2.38
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 4